ethyl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate

C16H23FN3O2+ — CID 7412384

IUPACethyl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate
SMILESCCO/C(=N\CC[NH+]1CCCC1)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H22FN3O2/c1-2-22-16(18-9-12-20-10-3-4-11-20)19-15(21)13-5-7-14(17)8-6-13/h5-8H,2-4,9-12H2,1H3,(H,18,19,21)/p+1
InChIKeyACZYPFVRNSQHFY-UHFFFAOYSA-O
MW308.38 g/mol
LogP0.63
Rot. Bonds5

About ethyl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate

ethyl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate (PubChem CID 7412384) has the molecular formula C16H23FN3O2+ and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate.

Molecular Properties

Compound Nameethyl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate
PubChem CID7412384
Molecular FormulaC16H23FN3O2+
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Nameethyl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate
SMILESCCO/C(=N\CC[NH+]1CCCC1)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H22FN3O2/c1-2-22-16(18-9-12-20-10-3-4-11-20)19-15(21)13-5-7-14(17)8-6-13/h5-8H,2-4,9-12H2,1H3,(H,18,19,21)/p+1
InChIKeyACZYPFVRNSQHFY-UHFFFAOYSA-O
XLogP0.63
TPSA55.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate
CID 3880683
ethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
CID 7231300
ethyl N-(3-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate
CID 7364918
2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methylbutyl)carbamimidate
CID 42665461
ethyl N'-butyl-N-(4-methylbenzoyl)carbamimidate
CID 4035465
ethyl N'-[3-(dimethylamino)propyl]-N-(4-methylbenzoyl)carbamimidate
CID 7256758
ethyl N'-(3-morpholin-4-ium-4-ylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
CID 7416386
ethyl N'-(cyclopropylmethyl)-N-(4-methylbenzoyl)carbamimidate
CID 7263415
2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methoxypropyl)carbamimidate
CID 7360519
propan-2-yl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ylethyl)carbamimidate
CID 4647403
1-(4-fluorophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
CID 46743523
propyl N'-hexyl-N-(4-methylbenzoyl)carbamimidate
CID 7238238

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate?
The IUPAC name of ethyl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate (CID 7412384) is ethyl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate.
What is the SMILES notation for ethyl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate?
The canonical SMILES for ethyl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate is CCO/C(=N\CC[NH+]1CCCC1)NC(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate?
The InChIKey is ACZYPFVRNSQHFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22FN3O2/c1-2-22-16(18-9-12-20-10-3-4-11-20)19-15(21)13-5-7-14(17)8-6-13/h5-8H,2-4,9-12H2,1H3,(H,18,19,21)/p+1.
What are the key properties of ethyl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate?
ethyl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate has a molecular weight of 308.38 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate is sourced from PubChem (CID 7412384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).